GDJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C45 | C46 | sing | 1.53Å | 1.52Å | |
| C45 | N42 | sing | 1.47Å | 1.48Å | |
| N42 | C43 | sing | 1.47Å | 1.33Å | |
| N42 | C41 | sing | 1.47Å | 1.34Å | |
| C43 | C44 | sing | 1.53Å | 1.40Å | |
| C41 | C40 | sing | 1.53Å | 1.40Å | |
| C44 | N39 | sing | 1.47Å | 1.34Å | |
| C40 | N39 | sing | 1.47Å | 1.33Å | |
| N39 | C37 | sing | 1.47Å | 1.46Å | |
| C37 | C36 | sing | 1.51Å | 1.57Å | |
| C36 | N35 | sing | 1.35Å | 1.50Å | |
| C36 | O38 | doub | 1.21Å | 1.19Å | |
| N35 | C25 | sing | 1.40Å | 1.50Å | |
| C25 | C26 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.41Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| O33 | C34 | sing | 1.43Å | 1.39Å | |
| O33 | C30 | sing | 1.36Å | 1.38Å | |
| C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C29 | C30 | doub | 1.39Å | 1.38Å | Aromatic |
| C29 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| C20 | S14 | sing | 1.76Å | 1.85Å | |
| C30 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| O18 | S14 | doub | 1.42Å | 1.47Å | |
| O19 | S14 | doub | 1.42Å | 1.47Å | |
| C28 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| S14 | N12 | sing | 1.66Å | 1.78Å | |
| C31 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C32 | sing | 1.38Å | 1.38Å | Aromatic |
| C22 | S15 | sing | 1.76Å | 1.81Å | |
| O21 | S15 | doub | 1.42Å | 1.46Å | |
| N12 | C03 | sing | 1.40Å | 1.49Å | |
| N12 | C16 | sing | 1.47Å | 1.50Å | |
| C02 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | C01 | sing | 1.39Å | 1.40Å | Aromatic |
| S15 | O17 | doub | 1.42Å | 1.47Å | |
| S15 | N11 | sing | 1.66Å | 1.72Å | |
| C03 | C04 | sing | 1.41Å | 1.45Å | Aromatic |
| C01 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| N48 | C47 | sing | 1.35Å | 1.47Å | |
| C16 | C47 | sing | 1.51Å | 1.55Å | |
| C04 | C07 | doub | 1.40Å | 1.42Å | Aromatic |
| C04 | C05 | sing | 1.42Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.36Å | 1.41Å | Aromatic |
| C06 | C05 | sing | 1.41Å | 1.43Å | Aromatic |
| C06 | N11 | sing | 1.40Å | 1.46Å | |
| C05 | C10 | doub | 1.40Å | 1.44Å | Aromatic |
| C47 | O49 | doub | 1.21Å | 1.18Å | |
| N11 | C13 | sing | 1.47Å | 1.48Å | |
| C08 | C09 | doub | 1.39Å | 1.41Å | Aromatic |
| C10 | C09 | sing | 1.36Å | 1.40Å | Aromatic |
| C13 | C50 | sing | 1.51Å | 1.54Å | |
| C50 | N51 | sing | 1.35Å | 1.47Å | |
| C50 | O52 | doub | 1.21Å | 1.18Å | |
| C10 | H101 | sing | 1.08Å | 1.08Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.08Å | 1.08Å | |
| C02 | H021 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C31 | H311 | sing | 1.08Å | 1.08Å | |
| C32 | H321 | sing | 1.08Å | 1.08Å | |
| C34 | H342 | sing | 1.09Å | 1.10Å | |
| C34 | H343 | sing | 1.09Å | 1.10Å | |
| C34 | H341 | sing | 1.09Å | 1.10Å | |
| C37 | H372 | sing | 1.09Å | 1.10Å | |
| C37 | H371 | sing | 1.09Å | 1.10Å | |
| C40 | H401 | sing | 1.09Å | 1.10Å | |
| C41 | H411 | sing | 1.09Å | 1.10Å | |
| C43 | H431 | sing | 1.09Å | 1.10Å | |
| C44 | H441 | sing | 1.09Å | 1.10Å | |
| C45 | H452 | sing | 1.09Å | 1.10Å | |
| C45 | H451 | sing | 1.09Å | 1.10Å | |
| C46 | H461 | sing | 1.09Å | 1.10Å | |
| C46 | H462 | sing | 1.09Å | 1.10Å | |
| C46 | H463 | sing | 1.09Å | 1.10Å | |
| N35 | H351 | sing | 0.97Å | 1.00Å | |
| N48 | H482 | sing | 0.97Å | 1.00Å | |
| N48 | H481 | sing | 0.97Å | 1.00Å | |
| N51 | H511 | sing | 0.97Å | 1.00Å | |
| N51 | H512 | sing | 0.97Å | 1.00Å | |
| C41 | H1 | sing | 1.09Å | 1.10Å | |
| C40 | H2 | sing | 1.09Å | 1.10Å | |
| C43 | H4 | sing | 1.09Å | 1.10Å | |
| C44 | H3 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C46 | C45 | N42 | 111.3° | 109.5° |
| C46 | C45 | H452 | 109.0° | 109.4° |
| C46 | C45 | H451 | 109.0° | 109.5° |
| C45 | C46 | H461 | 109.5° | 109.5° |
| C45 | C46 | H462 | 109.5° | 109.4° |
| C45 | C46 | H463 | 109.5° | 109.4° |
| C45 | N42 | C43 | 119.7° | 111.0° |
| C45 | N42 | C41 | 119.8° | 111.0° |
| N42 | C45 | H452 | 109.0° | 109.5° |
| N42 | C45 | H451 | 109.0° | 109.5° |
| C43 | N42 | C41 | 120.4° | 110.9° |
| N42 | C43 | C44 | 120.5° | 109.4° |
| N42 | C43 | H431 | 106.6° | 109.5° |
| N42 | C43 | H4 | 106.6° | 109.5° |
| N42 | C41 | C40 | 118.9° | 109.3° |
| N42 | C41 | H411 | 107.0° | 109.5° |
| N42 | C41 | H1 | 107.1° | 109.5° |
| C43 | C44 | N39 | 119.1° | 109.3° |
| C44 | C43 | H431 | 106.7° | 109.5° |
| C43 | C44 | H441 | 107.0° | 109.4° |
| C44 | C43 | H4 | 106.7° | 109.5° |
| C43 | C44 | H3 | 107.0° | 109.5° |
| C41 | C40 | N39 | 121.1° | 109.3° |
| C41 | C40 | H401 | 106.5° | 109.5° |
| C40 | C41 | H411 | 107.1° | 109.5° |
| C40 | C41 | H1 | 107.1° | 109.5° |
| C41 | C40 | H2 | 106.5° | 109.5° |
| C44 | N39 | C40 | 120.0° | 110.9° |
| C44 | N39 | C37 | 121.5° | 111.0° |
| N39 | C44 | H441 | 107.0° | 109.5° |
| N39 | C44 | H3 | 107.0° | 109.5° |
| C40 | N39 | C37 | 118.6° | 111.0° |
| N39 | C40 | H401 | 106.5° | 109.5° |
| N39 | C40 | H2 | 106.5° | 109.5° |
| N39 | C37 | C36 | 105.7° | 109.5° |
| N39 | C37 | H372 | 110.4° | 109.4° |
| N39 | C37 | H371 | 110.4° | 109.5° |
| C37 | C36 | N35 | 117.6° | 120.0° |
| C37 | C36 | O38 | 120.6° | 119.9° |
| C36 | C37 | H372 | 110.4° | 109.4° |
| C36 | C37 | H371 | 110.4° | 109.5° |
| N35 | C36 | O38 | 121.8° | 120.1° |
| C36 | N35 | C25 | 125.4° | 120.0° |
| C36 | N35 | H351 | 117.3° | 120.0° |
| N35 | C25 | C26 | 121.3° | 120.1° |
| N35 | C25 | C24 | 119.3° | 120.1° |
| C25 | N35 | H351 | 117.3° | 120.0° |
| C26 | C25 | C24 | 119.4° | 119.9° |
| C25 | C26 | C27 | 120.1° | 119.9° |
| C25 | C26 | H261 | 119.9° | 120.1° |
| C25 | C24 | C23 | 120.6° | 119.9° |
| C25 | C24 | H241 | 119.7° | 120.0° |
| C26 | C27 | C20 | 120.0° | 120.1° |
| C27 | C26 | H261 | 120.0° | 120.0° |
| C26 | C27 | H271 | 120.0° | 120.0° |
| C34 | O33 | C30 | 114.4° | 117.0° |
| O33 | C34 | H342 | 109.5° | 109.4° |
| O33 | C34 | H343 | 109.5° | 109.5° |
| O33 | C34 | H341 | 109.4° | 109.5° |
| O33 | C30 | C29 | 119.4° | 120.0° |
| O33 | C30 | C31 | 120.4° | 120.1° |
| C24 | C23 | C20 | 120.2° | 120.0° |
| C23 | C24 | H241 | 119.7° | 120.0° |
| C24 | C23 | H231 | 119.9° | 120.0° |
| C27 | C20 | C23 | 119.6° | 120.2° |
| C27 | C20 | S14 | 120.7° | 119.9° |
| C20 | C27 | H271 | 120.0° | 120.0° |
| C30 | C29 | C28 | 119.8° | 119.9° |
| C29 | C30 | C31 | 120.3° | 119.9° |
| C30 | C29 | H291 | 120.1° | 120.1° |
| C29 | C28 | C22 | 119.5° | 120.0° |
| C29 | C28 | H281 | 120.3° | 119.9° |
| C28 | C29 | H291 | 120.1° | 120.0° |
| C23 | C20 | S14 | 119.6° | 119.9° |
| C20 | C23 | H231 | 119.9° | 120.0° |
| C20 | S14 | O18 | 110.0° | 106.4° |
| C20 | S14 | O19 | 111.4° | 106.4° |
| C20 | S14 | N12 | 113.3° | 107.2° |
| C30 | C31 | C32 | 120.1° | 119.9° |
| C30 | C31 | H311 | 119.9° | 120.1° |
| O18 | S14 | O19 | 102.0° | 123.2° |
| O18 | S14 | N12 | 110.6° | 106.4° |
| O19 | S14 | N12 | 109.0° | 106.4° |
| C28 | C22 | C32 | 120.9° | 120.2° |
| C28 | C22 | S15 | 119.7° | 119.9° |
| C22 | C28 | H281 | 120.2° | 120.0° |
| S14 | N12 | C03 | 113.6° | 120.0° |
| S14 | N12 | C16 | 120.4° | 120.0° |
| C31 | C32 | C22 | 119.4° | 120.0° |
| C32 | C31 | H311 | 119.9° | 120.0° |
| C31 | C32 | H321 | 120.3° | 119.9° |
| C32 | C22 | S15 | 119.4° | 119.9° |
| C22 | C32 | H321 | 120.3° | 120.0° |
| C22 | S15 | O21 | 111.5° | 106.4° |
| C22 | S15 | O17 | 113.5° | 106.4° |
| C22 | S15 | N11 | 101.4° | 107.2° |
| O21 | S15 | O17 | 102.4° | 123.1° |
| O21 | S15 | N11 | 115.6° | 106.4° |
| C03 | N12 | C16 | 126.0° | 120.0° |
| N12 | C03 | C02 | 118.3° | 120.1° |
| N12 | C03 | C04 | 121.1° | 120.2° |
| N12 | C16 | C47 | 115.9° | 109.5° |
| N12 | C16 | H161 | 107.9° | 109.4° |
| N12 | C16 | H162 | 107.8° | 109.5° |
| C03 | C02 | C01 | 119.4° | 120.8° |
| C02 | C03 | C04 | 120.5° | 119.7° |
| C03 | C02 | H021 | 120.3° | 119.6° |
| C02 | C01 | C06 | 120.5° | 120.8° |
| C02 | C01 | H011 | 119.8° | 119.6° |
| C01 | C02 | H021 | 120.3° | 119.5° |
| O17 | S15 | N11 | 112.9° | 106.4° |
| S15 | N11 | C06 | 118.0° | 120.0° |
| S15 | N11 | C13 | 119.2° | 120.0° |
| C03 | C04 | C07 | 120.1° | 121.1° |
| C03 | C04 | C05 | 119.9° | 119.5° |
| C01 | C06 | C05 | 120.6° | 119.7° |
| C01 | C06 | N11 | 114.8° | 120.1° |
| C06 | C01 | H011 | 119.8° | 119.6° |
| N48 | C47 | C16 | 121.0° | 120.0° |
| N48 | C47 | O49 | 119.0° | 120.0° |
| C47 | N48 | H482 | 120.0° | 120.1° |
| C47 | N48 | H481 | 120.0° | 120.0° |
| C16 | C47 | O49 | 119.9° | 120.0° |
| C47 | C16 | H161 | 107.8° | 109.5° |
| C47 | C16 | H162 | 107.9° | 109.5° |
| C07 | C04 | C05 | 120.0° | 119.4° |
| C04 | C07 | C08 | 120.0° | 119.7° |
| C04 | C07 | H071 | 120.0° | 120.2° |
| C04 | C05 | C06 | 119.1° | 119.4° |
| C04 | C05 | C10 | 119.9° | 119.4° |
| C07 | C08 | C09 | 119.9° | 120.9° |
| C08 | C07 | H071 | 120.0° | 120.1° |
| C07 | C08 | H081 | 120.1° | 119.6° |
| C05 | C06 | N11 | 124.6° | 120.1° |
| C06 | C05 | C10 | 121.0° | 121.2° |
| C06 | N11 | C13 | 122.2° | 120.0° |
| C05 | C10 | C09 | 119.9° | 119.7° |
| C05 | C10 | H101 | 120.1° | 120.1° |
| N11 | C13 | C50 | 116.2° | 109.4° |
| N11 | C13 | H132 | 107.8° | 109.4° |
| N11 | C13 | H131 | 107.8° | 109.5° |
| C08 | C09 | C10 | 120.3° | 120.9° |
| C09 | C08 | H081 | 120.0° | 119.5° |
| C08 | C09 | H091 | 119.8° | 119.6° |
| C09 | C10 | H101 | 120.1° | 120.2° |
| C10 | C09 | H091 | 119.8° | 119.5° |
| C13 | C50 | N51 | 119.5° | 120.0° |
| C13 | C50 | O52 | 118.7° | 120.0° |
| C50 | C13 | H132 | 107.8° | 109.4° |
| C50 | C13 | H131 | 107.8° | 109.5° |
| N51 | C50 | O52 | 121.7° | 120.0° |
| C50 | N51 | H511 | 120.0° | 120.0° |
| C50 | N51 | H512 | 120.0° | 120.0° |
| H132 | C13 | H131 | 109.5° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H342 | C34 | H343 | 109.5° | 109.4° |
| H342 | C34 | H341 | 109.5° | 109.5° |
| H343 | C34 | H341 | 109.5° | 109.5° |
| H372 | C37 | H371 | 109.5° | 109.5° |
| H401 | C40 | H2 | 109.5° | 109.5° |
| H411 | C41 | H1 | 109.5° | 109.5° |
| H431 | C43 | H4 | 109.5° | 109.5° |
| H441 | C44 | H3 | 109.4° | 109.5° |
| H452 | C45 | H451 | 109.5° | 109.5° |
| H461 | C46 | H462 | 109.5° | 109.5° |
| H461 | C46 | H463 | 109.5° | 109.5° |
| H462 | C46 | H463 | 109.5° | 109.5° |
| H482 | N48 | H481 | 120.0° | 119.9° |
| H511 | N51 | H512 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C46 | C45 | N42 | H452 | 120.2° | 120.0° |
| C46 | C45 | N42 | H451 | 120.3° | 120.0° |
| C46 | C45 | N42 | C43 | 148.0° | 170.0° |
| C46 | C45 | N42 | C41 | 32.9° | 46.2° |
| C46 | C45 | H452 | H451 | 119.2° | 120.0° |
| C45 | C46 | H461 | H462 | 120.0° | 120.0° |
| C45 | C46 | H461 | H463 | 120.0° | 120.0° |
| C45 | C46 | H462 | H463 | 120.0° | 119.9° |
| C45 | N42 | C43 | C41 | 179.1° | 123.9° |
| C45 | N42 | C43 | C44 | 179.4° | 176.8° |
| C45 | N42 | C41 | C40 | 179.1° | 176.8° |
| C45 | N42 | C41 | H411 | 57.8° | 56.9° |
| C45 | N42 | C43 | H431 | 59.1° | 63.2° |
| N42 | C45 | H452 | H451 | 119.2° | 120.0° |
| N42 | C45 | C46 | H461 | 180.0° | 180.0° |
| N42 | C45 | C46 | H462 | 60.0° | 60.0° |
| N42 | C45 | C46 | H463 | 60.0° | 60.0° |
| C45 | N42 | C41 | H1 | 59.5° | 63.2° |
| C45 | N42 | C43 | H4 | 57.8° | 56.8° |
| N42 | C43 | C44 | H431 | 121.5° | 120.0° |
| N42 | C43 | C44 | H4 | 121.5° | 120.0° |
| C43 | N42 | C41 | C40 | 0.1° | 59.3° |
| N42 | C43 | C44 | N39 | 0.5° | 58.4° |
| C43 | N42 | C41 | H411 | 121.3° | 179.3° |
| N42 | C43 | H431 | H4 | 115.0° | 120.1° |
| N42 | C43 | C44 | H441 | 120.9° | 61.6° |
| C43 | N42 | C45 | H452 | 27.8° | 70.0° |
| C43 | N42 | C45 | H451 | 91.7° | 50.0° |
| C43 | N42 | C41 | H1 | 121.4° | 60.6° |
| N42 | C43 | C44 | H3 | 121.8° | 178.4° |
| C41 | N42 | C43 | C44 | 0.3° | 59.3° |
| N42 | C41 | C40 | H411 | 121.3° | 119.9° |
| N42 | C41 | C40 | H1 | 121.4° | 120.0° |
| N42 | C41 | C40 | N39 | 0.0° | 58.4° |
| N42 | C41 | C40 | H401 | 121.6° | 178.4° |
| N42 | C41 | H411 | H1 | 115.7° | 120.1° |
| C41 | N42 | C43 | H431 | 121.9° | 60.6° |
| C41 | N42 | C45 | H452 | 153.1° | 166.2° |
| C41 | N42 | C45 | H451 | 87.4° | 73.8° |
| N42 | C41 | C40 | H2 | 121.6° | 61.6° |
| C41 | N42 | C43 | H4 | 121.3° | 179.3° |
| C43 | C44 | N39 | H441 | 121.4° | 119.9° |
| C43 | C44 | N39 | H3 | 121.4° | 120.0° |
| C43 | C44 | N39 | C40 | 0.4° | 59.3° |
| C43 | C44 | N39 | C37 | 179.2° | 176.9° |
| C44 | C43 | H431 | H4 | 115.1° | 120.0° |
| C43 | C44 | H441 | H3 | 115.7° | 120.0° |
| C41 | C40 | N39 | C44 | 0.1° | 59.4° |
| C41 | C40 | N39 | H401 | 121.6° | 120.0° |
| C41 | C40 | N39 | H2 | 121.6° | 120.0° |
| C41 | C40 | N39 | C37 | 179.0° | 176.8° |
| C41 | C40 | H401 | H2 | 114.7° | 120.1° |
| C40 | C41 | H411 | H1 | 115.8° | 120.0° |
| C44 | N39 | C40 | C37 | 178.9° | 123.8° |
| C44 | N39 | C37 | C36 | 140.3° | 169.7° |
| C44 | N39 | C37 | H372 | 20.9° | 49.7° |
| C44 | N39 | C37 | H371 | 100.3° | 70.3° |
| C44 | N39 | C40 | H401 | 121.8° | 179.3° |
| N39 | C44 | C43 | H431 | 122.0° | 61.6° |
| N39 | C44 | H441 | H3 | 115.6° | 120.1° |
| C44 | N39 | C40 | H2 | 121.5° | 60.6° |
| N39 | C44 | C43 | H4 | 121.1° | 178.4° |
| C40 | N39 | C37 | C36 | 38.5° | 66.5° |
| C40 | N39 | C37 | H372 | 157.9° | 173.5° |
| C40 | N39 | C37 | H371 | 80.9° | 53.5° |
| N39 | C40 | H401 | H2 | 114.8° | 120.1° |
| N39 | C40 | C41 | H411 | 121.3° | 178.3° |
| C40 | N39 | C44 | H441 | 121.0° | 60.6° |
| N39 | C40 | C41 | H1 | 121.3° | 61.6° |
| C40 | N39 | C44 | H3 | 121.8° | 179.3° |
| N39 | C37 | C36 | H372 | 119.4° | 120.0° |
| N39 | C37 | C36 | H371 | 119.4° | 120.1° |
| N39 | C37 | C36 | N35 | 44.1° | 179.6° |
| N39 | C37 | C36 | O38 | 134.2° | 0.4° |
| N39 | C37 | H372 | H371 | 121.8° | 120.0° |
| C37 | N39 | C40 | H401 | 59.4° | 56.8° |
| C37 | N39 | C44 | H441 | 57.8° | 63.2° |
| C37 | N39 | C40 | H2 | 57.4° | 63.2° |
| C37 | N39 | C44 | H3 | 59.4° | 56.9° |
| C37 | C36 | N35 | O38 | 178.3° | 180.0° |
| C37 | C36 | N35 | C25 | 178.1° | 174.5° |
| C36 | C37 | H372 | H371 | 121.7° | 120.0° |
| C37 | C36 | N35 | H351 | 1.9° | 5.5° |
| C36 | N35 | C25 | H351 | 180.0° | 180.0° |
| C36 | N35 | C25 | C26 | 48.3° | 34.1° |
| C36 | N35 | C25 | C24 | 134.9° | 146.2° |
| N35 | C36 | C37 | H372 | 75.3° | 59.7° |
| N35 | C36 | C37 | H371 | 163.6° | 60.3° |
| O38 | C36 | N35 | C25 | 0.2° | 5.5° |
| O38 | C36 | C37 | H372 | 106.4° | 120.3° |
| O38 | C36 | C37 | H371 | 14.8° | 119.7° |
| O38 | C36 | N35 | H351 | 179.8° | 174.5° |
| N35 | C25 | C26 | C24 | 176.8° | 179.7° |
| N35 | C25 | C26 | C27 | 178.8° | 180.0° |
| N35 | C25 | C24 | C23 | 178.9° | 179.9° |
| N35 | C25 | C24 | H241 | 1.1° | 0.1° |
| N35 | C25 | C26 | H261 | 1.2° | 0.1° |
| C25 | C26 | C27 | H261 | 180.0° | 179.9° |
| C26 | C25 | C24 | C23 | 2.0° | 0.3° |
| C25 | C26 | C27 | C20 | 1.1° | 0.1° |
| C26 | C25 | C24 | H241 | 178.0° | 179.7° |
| C25 | C26 | C27 | H271 | 178.9° | 180.0° |
| C26 | C25 | N35 | H351 | 131.7° | 145.9° |
| C24 | C25 | C26 | C27 | 2.0° | 0.3° |
| C25 | C24 | C23 | H241 | 180.0° | 180.0° |
| C25 | C24 | C23 | C20 | 1.0° | 0.0° |
| C24 | C25 | C26 | H261 | 178.0° | 179.8° |
| C25 | C24 | C23 | H231 | 179.0° | 180.0° |
| C24 | C25 | N35 | H351 | 45.1° | 33.7° |
| C26 | C27 | C20 | H271 | 180.0° | 179.9° |
| C26 | C27 | C20 | C23 | 0.1° | 0.3° |
| C26 | C27 | C20 | S14 | 179.4° | 180.0° |
| C34 | O33 | C30 | C29 | 159.4° | 180.0° |
| C34 | O33 | C30 | C31 | 21.0° | 0.0° |
| O33 | C34 | H342 | H343 | 120.0° | 120.0° |
| O33 | C34 | H342 | H341 | 120.0° | 120.0° |
| O33 | C34 | H343 | H341 | 120.0° | 120.0° |
| O33 | C30 | C29 | C31 | 179.6° | 180.0° |
| O33 | C30 | C29 | C28 | 179.8° | 180.0° |
| O33 | C30 | C31 | C32 | 180.0° | 180.0° |
| O33 | C30 | C29 | H291 | 0.2° | 0.0° |
| O33 | C30 | C31 | H311 | 0.0° | 0.0° |
| C30 | O33 | C34 | H342 | 180.0° | 179.9° |
| C30 | O33 | C34 | H343 | 60.0° | 60.0° |
| C30 | O33 | C34 | H341 | 60.0° | 60.0° |
| C24 | C23 | C20 | C27 | 0.1° | 0.3° |
| C24 | C23 | C20 | H231 | 180.0° | 180.0° |
| C24 | C23 | C20 | S14 | 179.5° | 180.0° |
| C27 | C20 | C23 | S14 | 179.6° | 179.7° |
| C27 | C20 | S14 | O18 | 21.1° | 156.2° |
| C27 | C20 | S14 | O19 | 133.5° | 23.3° |
| C27 | C20 | S14 | N12 | 103.2° | 90.3° |
| C20 | C27 | C26 | H261 | 178.9° | 180.0° |
| C27 | C20 | C23 | H231 | 179.9° | 179.7° |
| C30 | C29 | C28 | H291 | 180.0° | 180.0° |
| C30 | C29 | C28 | C22 | 0.8° | 0.0° |
| C29 | C30 | C31 | C32 | 0.4° | 0.0° |
| C30 | C29 | C28 | H281 | 179.2° | 180.0° |
| C29 | C30 | C31 | H311 | 179.6° | 180.0° |
| C28 | C29 | C30 | C31 | 0.2° | 0.0° |
| C29 | C28 | C22 | H281 | 180.0° | 180.0° |
| C29 | C28 | C22 | C32 | 1.7° | 0.0° |
| C29 | C28 | C22 | S15 | 178.9° | 179.7° |
| C23 | C20 | S14 | O18 | 158.4° | 23.6° |
| C23 | C20 | S14 | O19 | 46.0° | 156.5° |
| C23 | C20 | S14 | N12 | 77.3° | 90.0° |
| C20 | C23 | C24 | H241 | 179.0° | 179.9° |
| C23 | C20 | C27 | H271 | 179.9° | 179.7° |
| C20 | S14 | O18 | O19 | 118.4° | 122.9° |
| C20 | S14 | O18 | N12 | 125.8° | 114.1° |
| C20 | S14 | O19 | N12 | 125.7° | 114.1° |
| C20 | S14 | N12 | C03 | 79.1° | 90.0° |
| C20 | S14 | N12 | C16 | 103.1° | 90.0° |
| S14 | C20 | C23 | H231 | 0.5° | 0.0° |
| S14 | C20 | C27 | H271 | 0.6° | 0.0° |
| C30 | C31 | C32 | H311 | 180.0° | 180.0° |
| C30 | C31 | C32 | C22 | 1.3° | 0.0° |
| C31 | C30 | C29 | H291 | 179.9° | 180.0° |
| C30 | C31 | C32 | H321 | 178.7° | 179.8° |
| O18 | S14 | O19 | N12 | 117.0° | 123.0° |
| O18 | S14 | N12 | C03 | 44.8° | 156.5° |
| O18 | S14 | N12 | C16 | 132.9° | 23.5° |
| O19 | S14 | N12 | C03 | 156.2° | 23.5° |
| O19 | S14 | N12 | C16 | 21.5° | 156.5° |
| C28 | C22 | C32 | C31 | 2.0° | 0.0° |
| C28 | C22 | C32 | S15 | 177.2° | 179.7° |
| C28 | C22 | S15 | O21 | 34.6° | 156.7° |
| C28 | C22 | S15 | O17 | 149.7° | 23.8° |
| C28 | C22 | S15 | N11 | 88.9° | 89.7° |
| C22 | C28 | C29 | H291 | 179.2° | 180.0° |
| C28 | C22 | C32 | H321 | 178.1° | 179.8° |
| S14 | N12 | C03 | C16 | 177.6° | 180.0° |
| S14 | N12 | C03 | C02 | 79.1° | 92.8° |
| S14 | N12 | C03 | C04 | 96.8° | 87.2° |
| S14 | N12 | C16 | C47 | 110.3° | 93.8° |
| S14 | N12 | C16 | H161 | 128.8° | 26.1° |
| S14 | N12 | C16 | H162 | 10.7° | 146.1° |
| C31 | C32 | C22 | H321 | 180.0° | 179.8° |
| C31 | C32 | C22 | S15 | 179.2° | 179.7° |
| C32 | C22 | S15 | O21 | 148.1° | 23.5° |
| C32 | C22 | S15 | O17 | 33.1° | 156.5° |
| C32 | C22 | S15 | N11 | 88.3° | 90.0° |
| C32 | C22 | C28 | H281 | 178.3° | 180.0° |
| C22 | C32 | C31 | H311 | 178.8° | 180.0° |
| C22 | S15 | O21 | O17 | 121.7° | 123.0° |
| C22 | S15 | O21 | N11 | 115.1° | 114.1° |
| C22 | S15 | O17 | N11 | 114.7° | 114.1° |
| C22 | S15 | N11 | C06 | 81.3° | 90.0° |
| C22 | S15 | N11 | C13 | 89.8° | 90.0° |
| S15 | C22 | C28 | H281 | 1.1° | 0.3° |
| S15 | C22 | C32 | H321 | 0.8° | 0.1° |
| O21 | S15 | O17 | N11 | 124.9° | 122.9° |
| O21 | S15 | N11 | C06 | 39.4° | 156.5° |
| O21 | S15 | N11 | C13 | 149.5° | 23.6° |
| N12 | C03 | C02 | C04 | 176.0° | 180.0° |
| N12 | C03 | C02 | C01 | 178.0° | 179.9° |
| C03 | N12 | C16 | C47 | 72.3° | 86.1° |
| N12 | C03 | C04 | C07 | 3.0° | 0.1° |
| N12 | C03 | C04 | C05 | 178.0° | 179.9° |
| N12 | C03 | C02 | H021 | 2.0° | 0.0° |
| C03 | N12 | C16 | H161 | 48.6° | 153.9° |
| C03 | N12 | C16 | H162 | 166.8° | 33.9° |
| C16 | N12 | C03 | C02 | 103.3° | 87.2° |
| C16 | N12 | C03 | C04 | 80.8° | 92.8° |
| N12 | C16 | C47 | N48 | 20.5° | 174.5° |
| N12 | C16 | C47 | H161 | 120.9° | 119.9° |
| N12 | C16 | C47 | H162 | 120.9° | 120.0° |
| N12 | C16 | C47 | O49 | 160.4° | 5.4° |
| N12 | C16 | H161 | H162 | 117.1° | 120.0° |
| C03 | C02 | C01 | H021 | 180.0° | 180.0° |
| C03 | C02 | C01 | C06 | 0.2° | 0.1° |
| C02 | C03 | C04 | C07 | 178.8° | 180.0° |
| C02 | C03 | C04 | C05 | 2.2° | 0.1° |
| C03 | C02 | C01 | H011 | 179.8° | 180.0° |
| C01 | C02 | C03 | C04 | 2.0° | 0.1° |
| C02 | C01 | C06 | H011 | 180.0° | 179.9° |
| C02 | C01 | C06 | C05 | 1.4° | 0.0° |
| C02 | C01 | C06 | N11 | 179.1° | 180.0° |
| O17 | S15 | N11 | C06 | 156.9° | 23.6° |
| O17 | S15 | N11 | C13 | 32.1° | 156.5° |
| S15 | N11 | C06 | C01 | 100.1° | 94.2° |
| S15 | N11 | C06 | C05 | 77.4° | 85.8° |
| S15 | N11 | C06 | C13 | 170.8° | 179.9° |
| S15 | N11 | C13 | C50 | 111.6° | 96.5° |
| S15 | N11 | C13 | H132 | 127.4° | 143.6° |
| S15 | N11 | C13 | H131 | 9.3° | 23.5° |
| C03 | C04 | C07 | C05 | 179.0° | 179.9° |
| C03 | C04 | C07 | C08 | 179.1° | 179.7° |
| C03 | C04 | C05 | C06 | 0.5° | 0.1° |
| C03 | C04 | C05 | C10 | 179.1° | 179.9° |
| C04 | C03 | C02 | H021 | 178.0° | 179.9° |
| C03 | C04 | C07 | H071 | 0.9° | 0.1° |
| C01 | C06 | C05 | C04 | 1.3° | 0.1° |
| C01 | C06 | C05 | N11 | 177.4° | 180.0° |
| C01 | C06 | C05 | C10 | 179.2° | 180.0° |
| C01 | C06 | N11 | C13 | 70.7° | 85.9° |
| C06 | C01 | C02 | H021 | 179.8° | 180.0° |
| N48 | C47 | C16 | O49 | 179.1° | 179.9° |
| N48 | C47 | C16 | H161 | 141.5° | 65.6° |
| N48 | C47 | C16 | H162 | 100.4° | 54.5° |
| C47 | N48 | H482 | H481 | 180.0° | 179.9° |
| C47 | C16 | H161 | H162 | 117.1° | 120.1° |
| C16 | C47 | N48 | H482 | 179.0° | 0.1° |
| C16 | C47 | N48 | H481 | 0.9° | 180.0° |
| C04 | C07 | C08 | H071 | 180.0° | 179.7° |
| C07 | C04 | C05 | C06 | 179.5° | 179.9° |
| C07 | C04 | C05 | C10 | 0.1° | 0.1° |
| C04 | C07 | C08 | C09 | 0.0° | 0.5° |
| C04 | C07 | C08 | H081 | 180.0° | 180.0° |
| C05 | C04 | C07 | C08 | 0.1° | 0.2° |
| C04 | C05 | C06 | C10 | 179.6° | 180.0° |
| C04 | C05 | C06 | N11 | 178.7° | 180.0° |
| C04 | C05 | C10 | C09 | 0.0° | 0.0° |
| C04 | C05 | C10 | H101 | 179.9° | 179.7° |
| C05 | C04 | C07 | H071 | 179.9° | 179.9° |
| C07 | C08 | C09 | H081 | 180.0° | 179.4° |
| C07 | C08 | C09 | C10 | 0.1° | 0.6° |
| C07 | C08 | C09 | H091 | 180.0° | 179.4° |
| C05 | C06 | N11 | C13 | 111.8° | 94.2° |
| C06 | C05 | C10 | C09 | 179.6° | 180.0° |
| C06 | C05 | C10 | H101 | 0.4° | 0.3° |
| C05 | C06 | C01 | H011 | 178.6° | 180.0° |
| N11 | C06 | C05 | C10 | 1.7° | 0.0° |
| C06 | N11 | C13 | C50 | 77.7° | 83.6° |
| C06 | N11 | C13 | H132 | 43.3° | 36.3° |
| C06 | N11 | C13 | H131 | 161.4° | 156.4° |
| N11 | C06 | C01 | H011 | 0.9° | 0.0° |
| C05 | C10 | C09 | C08 | 0.1° | 0.3° |
| C05 | C10 | C09 | H101 | 180.0° | 179.7° |
| C05 | C10 | C09 | H091 | 179.9° | 179.7° |
| O49 | C47 | C16 | H161 | 39.4° | 114.6° |
| O49 | C47 | C16 | H162 | 78.7° | 125.4° |
| O49 | C47 | N48 | H482 | 0.0° | 180.0° |
| O49 | C47 | N48 | H481 | 180.0° | 0.1° |
| N11 | C13 | C50 | H132 | 121.0° | 119.9° |
| N11 | C13 | C50 | H131 | 121.0° | 120.0° |
| N11 | C13 | C50 | N51 | 87.2° | 174.3° |
| N11 | C13 | C50 | O52 | 94.8° | 5.8° |
| N11 | C13 | H132 | H131 | 117.0° | 120.1° |
| C08 | C09 | C10 | H091 | 180.0° | 180.0° |
| C08 | C09 | C10 | H101 | 179.9° | 180.0° |
| C09 | C08 | C07 | H071 | 180.0° | 179.7° |
| C10 | C09 | C08 | H081 | 179.9° | 180.0° |
| C13 | C50 | N51 | O52 | 178.0° | 179.9° |
| C50 | C13 | H132 | H131 | 116.9° | 120.0° |
| C13 | C50 | N51 | H511 | 177.9° | 0.1° |
| C13 | C50 | N51 | H512 | 2.0° | 180.0° |
| N51 | C50 | C13 | H132 | 151.9° | 54.3° |
| N51 | C50 | C13 | H131 | 33.8° | 65.7° |
| C50 | N51 | H511 | H512 | 180.0° | 179.9° |
| O52 | C50 | C13 | H132 | 26.2° | 125.7° |
| O52 | C50 | C13 | H131 | 144.2° | 114.2° |
| O52 | C50 | N51 | H511 | 0.0° | 180.0° |
| O52 | C50 | N51 | H512 | 180.0° | 0.1° |
| H101 | C10 | C09 | H091 | 0.1° | 0.0° |
| H241 | C24 | C23 | H231 | 1.0° | 0.0° |
| H261 | C26 | C27 | H271 | 1.1° | 0.1° |
| H281 | C28 | C29 | H291 | 0.8° | 0.0° |
| H011 | C01 | C02 | H021 | 0.2° | 0.0° |
| H071 | C07 | C08 | H081 | 0.0° | 0.3° |
| H081 | C08 | C09 | H091 | 0.0° | 0.0° |
| H311 | C31 | C32 | H321 | 1.2° | 0.2° |
| H342 | C34 | H343 | H341 | 120.0° | 120.1° |
| H401 | C40 | C41 | H411 | 0.3° | 61.7° |
| H401 | C40 | C41 | H1 | 117.0° | 58.4° |
| H411 | C41 | C40 | H2 | 117.0° | 58.4° |
| H431 | C43 | C44 | H441 | 0.6° | 178.5° |
| H431 | C43 | C44 | H3 | 116.6° | 58.4° |
| H441 | C44 | C43 | H4 | 117.5° | 58.4° |
| H452 | C45 | C46 | H461 | 59.8° | 60.0° |
| H452 | C45 | C46 | H462 | 60.2° | 60.0° |
| H452 | C45 | C46 | H463 | 179.8° | 180.0° |
| H451 | C45 | C46 | H461 | 59.7° | 59.9° |
| H451 | C45 | C46 | H462 | 179.7° | 180.0° |
| H451 | C45 | C46 | H463 | 60.3° | 60.1° |
| H461 | C46 | H462 | H463 | 120.0° | 120.1° |
| H1 | C41 | C40 | H2 | 0.3° | 178.4° |
| H4 | C43 | C44 | H3 | 0.3° | 61.6° |
